2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile

C17H15BrN2 — CID 61070621

IUPAC2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(NC2CCc3cc(Br)ccc32)cc1
InChIInChI=1S/C17H15BrN2/c18-14-4-7-16-13(11-14)3-8-17(16)20-15-5-1-12(2-6-15)9-10-19/h1-2,4-7,11,17,20H,3,8-9H2
InChIKeyGXJMXLVCHWWVND-UHFFFAOYSA-N
MW327.23 g/mol
LogP4.61
Rot. Bonds3

About 2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile

2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile (PubChem CID 61070621) has the molecular formula C17H15BrN2 and a molecular weight of 327.23 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile
PubChem CID61070621
Molecular FormulaC17H15BrN2
Molecular Weight327.23 g/mol
Exact Mass326.04
IUPAC Name2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(NC2CCc3cc(Br)ccc32)cc1
InChIInChI=1S/C17H15BrN2/c18-14-4-7-16-13(11-14)3-8-17(16)20-15-5-1-12(2-6-15)9-10-19/h1-2,4-7,11,17,20H,3,8-9H2
InChIKeyGXJMXLVCHWWVND-UHFFFAOYSA-N
XLogP4.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile (CID 61070621) is 2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile is N#CCc1ccc(NC2CCc3cc(Br)ccc32)cc1.
What is the InChIKey of 2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile?
The InChIKey is GXJMXLVCHWWVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2/c18-14-4-7-16-13(11-14)3-8-17(16)20-15-5-1-12(2-6-15)9-10-19/h1-2,4-7,11,17,20H,3,8-9H2.
What are the key properties of 2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile?
2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile has a molecular weight of 327.23 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 61070621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).